CID 288010

3-methylbenzenesulfonyl fluoride

Structural Information

Molecular Formula
C7H7FO2S
SMILES
CC1=CC(=CC=C1)S(=O)(=O)F
InChI
InChI=1S/C7H7FO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3
InChIKey
FLCUZUIABCLFMQ-UHFFFAOYSA-N
Compound name
3-methylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

174.01508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.022356 129.2
[M+Na]+ 197.004298 139.4
[M-H]- 173.007804 132.5
[M+NH4]+ 192.048903 150.3
[M+K]+ 212.978238 136.8
[M+H-H2O]+ 157.012340 123.5
[M+HCOO]- 219.013281 147.4
[M+CH3COO]- 233.028931 175.7
[M+Na-2H]- 194.989746 134.5
[M]+ 174.01453142 130.8
[M]- 174.01562858 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe